Crystallography Open Database

Information card for entry 7708115

Preview

Coordinates	7708115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H10 N2 O2
Calculated formula	C17 H10 N2 O2
SMILES	O=C1N(C(=O)c2c3c1cccc3ccc2)c1cnccc1
Title of publication	Reversible single-crystal to single-crystal phase transformation between a new Werner clathrate and its apohost.
Authors of publication	Matos, Catiúcia R M O; Sanii, Rana; Wang, Shi-Qiang; Ronconi, Célia M; Zaworotko, Michael J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	37
Pages of publication	12923 - 12930
a	3.8466 ± 0.0002 Å
b	15.6309 ± 0.0006 Å
c	20.3882 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1225.86 ± 0.09 Å³
Cell temperature	106 ± 2 K
Ambient diffraction temperature	105.82 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269708 (current)	2021-10-06	cif/ Updating files of 7708105, 7708106, 7708107, 7708108, 7708109, 7708110, 7708111, 7708112, 7708113, 7708114, 7708115, 7708116, 7708117 Original log message: Adding full bibliography for 7708105--7708117.cif.	7708115.cif
268176	2021-08-24	cif/ Adding structures of 7708105, 7708106, 7708107, 7708108, 7708109, 7708110, 7708111, 7708112, 7708113, 7708114, 7708115, 7708116, 7708117 via cif-deposit CGI script.	7708115.cif